1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone

C27H29FN4O5 — CID 22255190

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone (PubChem CID 22255190) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone.

Molecular Properties

• Compound Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone
• PubChem CID: 22255190
• Molecular Formula: C27H29FN4O5
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone
• SMILES: CC1(C(=O)N2CCC3(CC2)OCCO3)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
• InChI: InChI=1S/C27H29FN4O5/c1-26(25(33)32-12-8-27(9-13-32)36-14-15-37-27)16-34-24(35-17-26)23-30-21(18-2-4-20(28)5-3-18)22(31-23)19-6-10-29-11-7-19/h2-7,10-11,24H,8-9,12-17H2,1H3,(H,30,31)
• InChIKey: PRTDWLFAFCBWNU-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone?

The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone (CID 22255190) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone.

What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone?

The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone is CC1(C(=O)N2CCC3(CC2)OCCO3)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1.

What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone?

The InChIKey is PRTDWLFAFCBWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-26(25(33)32-12-8-27(9-13-32)36-14-15-37-27)16-34-24(35-17-26)23-30-21(18-2-4-20(28)5-3-18)22(31-23)19-6-10-29-11-7-19/h2-7,10-11,24H,8-9,12-17H2,1H3,(H,30,31).

What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone?

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone has a molecular weight of 508.55 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone is sourced from PubChem (CID 22255190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).